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All results from a given calculation for SO2F2 (Sulfuryl fluoride)

using model chemistry: QCISD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-746.897884
Energy at 298.15K-746.900667
HF Energy-746.014987
Nuclear repulsion energy284.641925
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD(T)/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1236 1186        
2 A1 830 796        
3 A1 517 496        
4 A1 354 340        
5 A2 348 334        
6 B1 891 855        
7 B1 498 477        
8 B2 1470 1410        
9 B2 507 487        

Unscaled Zero Point Vibrational Energy (zpe) 3325.2 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3189.8 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/6-31G*
ABC
0.16283 0.16026 0.15913

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.177
O2 0.000 1.277 0.833
O3 0.000 -1.277 0.833
F4 1.163 0.000 -0.898
F5 -1.163 0.000 -0.898

Atom - Atom Distances (Å)
  S1 O2 O3 F4 F5
S11.43521.43521.58381.5838
O21.43522.55332.44502.4450
O31.43522.55332.44502.4450
F41.58382.44502.44502.3260
F51.58382.44502.44502.3260

picture of Sulfuryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 S1 O3 125.625 O2 S1 F4 108.068
O2 S1 F5 108.068 O3 S1 F4 108.068
O3 S1 F5 108.068 F4 S1 F5 94.499
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability